Journal of Physical Chemistry A, Vol.105, No.12, 2738-2747, 2001
Time-dependent reactive scattering of the H-+H-2 <-> H-2+H-system
Quantum mechanical calculations of reaction probabilities for the ion-neutral molecule collisions H- + H-2 <----> H-2 + H-are performed by means of time-dependent wave packet propagation. Results for two different potential energy surfaces tab initio and diatomics-in-molecules) an compared. The calculated state-to-state reaction probabilities using product-Jacobi-coordinates are compared with energy resolved reaction probabilities calculated with the flux-operator using reactant-Jacobi-coordinates and with time-independent calculations. The shallow potential well of ca. 0.05 eV leads to some resonances in the reaction probabilities. In addition, we present results for integral cross sections using the J-shifting method.